forked from lijiext/lammps
10 lines
584 B
Plaintext
10 lines
584 B
Plaintext
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In the Auger process, a valence electron falls in to a core hole, which
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releases enough energy to eject another valence electron. Thus a state with
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two valence holes is created. Using eFF it is possible to track, for the first
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time, the continuous evolution of a core-hole state into a two-valence hole state,
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with full electron and nuclear dynamics included (Adamantane case).
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To simulate the dissociation dynamics of core-ionized adamantane, we proceed
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by deleting a core electron from the data.adamantane structure.
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An complete Adamantane molecule is also provided.
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Finite system.
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